benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate

C22H25N3O5S — CID 10366131

IUPACbenzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3=O)cc2)CC1
InChIInChI=1S/C22H25N3O5S/c26-21-7-4-12-25(21)31(28,29)20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(27)30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeySTGIKFJYGWQKHB-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.46
Rot. Bonds5

About benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate

benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate (PubChem CID 10366131) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate
PubChem CID10366131
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namebenzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3=O)cc2)CC1
InChIInChI=1S/C22H25N3O5S/c26-21-7-4-12-25(21)31(28,29)20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(27)30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeySTGIKFJYGWQKHB-UHFFFAOYSA-N
XLogP2.46
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate (CID 10366131) is benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3=O)cc2)CC1.
What is the InChIKey of benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate?
The InChIKey is STGIKFJYGWQKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-21-7-4-12-25(21)31(28,29)20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(27)30-17-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2.
What are the key properties of benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate?
benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10366131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).